3-[(2-fluorophenyl)formamido]-N-(2-methoxyethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]propanamide

• ChemBase ID: 750232
• Molecular Formular: C18H23FN4O3
• Molecular Mass: 362.3986232
• Monoisotopic Mass: 362.17541884
• SMILES: c1(cn(nc1)C)CN(C(=O)CCNC(=O)c1c(F)cccc1)CCOC
• Canonical SMILES: COCCN(C(=O)CCNC(=O)c1ccccc1F)Cc1cnn(c1)C
• InChI: InChI=1S/C18H23FN4O3/c1-22-12-14(11-21-22)13-23(9-10-26-2)17(24)7-8-20-18(25)15-5-3-4-6-16(15)19/h3-6,11-12H,7-10,13H2,1-2H3,(H,20,25)
• InChIKey: FRTKFKSFWSNUBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-fluorophenyl)formamido]-N-(2-methoxyethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]propanamide
• IUPAC Traditional name: 3-[(2-fluorophenyl)formamido]-N-(2-methoxyethyl)-N-[(1-methylpyrazol-4-yl)methyl]propanamide
• Synonyms: 2-fluoro-N-(3-{(2-methoxyethyl)[(1-methyl-1H-pyrazol-4-yl)methyl]amino}-3-oxopropyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.259924
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6509469
• LogD (pH = 7.4): 0.6510258
• Log P: 0.6510273
• Molar Refractivity: 107.2086 cm^3
• Polarizability: 35.858 Å^3
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.8
• LOG S: -2.52
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 9